ethyl-[(3-fluoro-4-methoxyphenyl)methyl]-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]azanium

C17H19FN3O2S+ — CID 9349291

IUPACethyl-[(3-fluoro-4-methoxyphenyl)methyl]-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]azanium
SMILESCC[NH+](Cc1ccc(OC)c(F)c1)Cc1cc(=O)n2ccsc2n1
InChIInChI=1S/C17H18FN3O2S/c1-3-20(10-12-4-5-15(23-2)14(18)8-12)11-13-9-16(22)21-6-7-24-17(21)19-13/h4-9H,3,10-11H2,1-2H3/p+1
InChIKeyNWKWMJCVGKRAGD-UHFFFAOYSA-O
MW348.42 g/mol
LogP1.51
Rot. Bonds6

About ethyl-[(3-fluoro-4-methoxyphenyl)methyl]-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]azanium

ethyl-[(3-fluoro-4-methoxyphenyl)methyl]-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]azanium (PubChem CID 9349291) has the molecular formula C17H19FN3O2S+ and a molecular weight of 348.42 g/mol. Its IUPAC name is ethyl-[(3-fluoro-4-methoxyphenyl)methyl]-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]azanium.

Molecular Properties

Compound Nameethyl-[(3-fluoro-4-methoxyphenyl)methyl]-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]azanium
PubChem CID9349291
Molecular FormulaC17H19FN3O2S+
Molecular Weight348.42 g/mol
Exact Mass348.12
IUPAC Nameethyl-[(3-fluoro-4-methoxyphenyl)methyl]-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]azanium
SMILESCC[NH+](Cc1ccc(OC)c(F)c1)Cc1cc(=O)n2ccsc2n1
InChIInChI=1S/C17H18FN3O2S/c1-3-20(10-12-4-5-15(23-2)14(18)8-12)11-13-9-16(22)21-6-7-24-17(21)19-13/h4-9H,3,10-11H2,1-2H3/p+1
InChIKeyNWKWMJCVGKRAGD-UHFFFAOYSA-O
XLogP1.51
TPSA48.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.42
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl-[(3-fluoro-4-methoxyphenyl)methyl]-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]azanium?
The IUPAC name of ethyl-[(3-fluoro-4-methoxyphenyl)methyl]-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]azanium (CID 9349291) is ethyl-[(3-fluoro-4-methoxyphenyl)methyl]-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]azanium.
What is the SMILES notation for ethyl-[(3-fluoro-4-methoxyphenyl)methyl]-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]azanium?
The canonical SMILES for ethyl-[(3-fluoro-4-methoxyphenyl)methyl]-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]azanium is CC[NH+](Cc1ccc(OC)c(F)c1)Cc1cc(=O)n2ccsc2n1.
What is the InChIKey of ethyl-[(3-fluoro-4-methoxyphenyl)methyl]-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]azanium?
The InChIKey is NWKWMJCVGKRAGD-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H18FN3O2S/c1-3-20(10-12-4-5-15(23-2)14(18)8-12)11-13-9-16(22)21-6-7-24-17(21)19-13/h4-9H,3,10-11H2,1-2H3/p+1.
What are the key properties of ethyl-[(3-fluoro-4-methoxyphenyl)methyl]-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]azanium?
ethyl-[(3-fluoro-4-methoxyphenyl)methyl]-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]azanium has a molecular weight of 348.42 g/mol, XLogP of 1.51, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl-[(3-fluoro-4-methoxyphenyl)methyl]-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]azanium is sourced from PubChem (CID 9349291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).